[(2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

C34H40N4O2Si — CID 67954960

IUPAC[(2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C[C@@H](C)CC[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n1
InChIInChI=1S/C34H40N4O2Si/c1-25-17-19-27(38(23-25)33(39)31-30(20-18-26(2)37-31)32-35-21-12-22-36-32)24-40-41(34(3,4)5,28-13-8-6-9-14-28)29-15-10-7-11-16-29/h6-16,18,20-22,25,27H,17,19,23-24H2,1-5H3/t25-,27-/m0/s1
InChIKeyXSYSZAFRBOJCJW-BDYUSTAISA-N
MW564.81 g/mol
LogP5.66
Rot. Bonds7

About [(2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

[(2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 67954960) has the molecular formula C34H40N4O2Si and a molecular weight of 564.81 g/mol. Its IUPAC name is [(2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
PubChem CID67954960
Molecular FormulaC34H40N4O2Si
Molecular Weight564.81 g/mol
Exact Mass564.29
IUPAC Name[(2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C[C@@H](C)CC[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n1
InChIInChI=1S/C34H40N4O2Si/c1-25-17-19-27(38(23-25)33(39)31-30(20-18-26(2)37-31)32-35-21-12-22-36-32)24-40-41(34(3,4)5,28-13-8-6-9-14-28)29-15-10-7-11-16-29/h6-16,18,20-22,25,27H,17,19,23-24H2,1-5H3/t25-,27-/m0/s1
InChIKeyXSYSZAFRBOJCJW-BDYUSTAISA-N
XLogP5.66
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The IUPAC name of [(2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (CID 67954960) is [(2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.
What is the SMILES notation for [(2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The canonical SMILES for [(2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@@H](C)CC[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n1.
What is the InChIKey of [(2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The InChIKey is XSYSZAFRBOJCJW-BDYUSTAISA-N. The full InChI is InChI=1S/C34H40N4O2Si/c1-25-17-19-27(38(23-25)33(39)31-30(20-18-26(2)37-31)32-35-21-12-22-36-32)24-40-41(34(3,4)5,28-13-8-6-9-14-28)29-15-10-7-11-16-29/h6-16,18,20-22,25,27H,17,19,23-24H2,1-5H3/t25-,27-/m0/s1.
What are the key properties of [(2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
[(2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone has a molecular weight of 564.81 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 67954960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).